4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid

C12H14F2N2O3 — CID 66678025

IUPAC4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(C3CC3(F)F)o2)CC1
InChIInChI=1S/C12H14F2N2O3/c13-12(14)5-8(12)10-16-15-9(19-10)6-1-3-7(4-2-6)11(17)18/h6-8H,1-5H2,(H,17,18)
InChIKeySITPKPPBNLEOAE-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.55
Rot. Bonds3

About 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 66678025) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID66678025
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(C3CC3(F)F)o2)CC1
InChIInChI=1S/C12H14F2N2O3/c13-12(14)5-8(12)10-16-15-9(19-10)6-1-3-7(4-2-6)11(17)18/h6-8H,1-5H2,(H,17,18)
InChIKeySITPKPPBNLEOAE-UHFFFAOYSA-N
XLogP2.55
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 66678025) is 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nnc(C3CC3(F)F)o2)CC1.
What is the InChIKey of 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SITPKPPBNLEOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-12(14)5-8(12)10-16-15-9(19-10)6-1-3-7(4-2-6)11(17)18/h6-8H,1-5H2,(H,17,18).
What are the key properties of 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-difluorocyclopropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66678025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).